2-benzyl-1-methyl-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonylpiperazine

C21H25N5O2S — CID 167839989

IUPAC2-benzyl-1-methyl-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonylpiperazine
SMILESCc1c(S(=O)(=O)N2CCN(C)C(Cc3ccccc3)C2)cnn1-c1ccccn1
InChIInChI=1S/C21H25N5O2S/c1-17-20(15-23-26(17)21-10-6-7-11-22-21)29(27,28)25-13-12-24(2)19(16-25)14-18-8-4-3-5-9-18/h3-11,15,19H,12-14,16H2,1-2H3
InChIKeyZBRZVKBPSGMLBL-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.12
Rot. Bonds5

About 2-benzyl-1-methyl-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonylpiperazine

2-benzyl-1-methyl-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonylpiperazine (PubChem CID 167839989) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-benzyl-1-methyl-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonylpiperazine.

Molecular Properties

Compound Name2-benzyl-1-methyl-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonylpiperazine
PubChem CID167839989
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-benzyl-1-methyl-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonylpiperazine
SMILESCc1c(S(=O)(=O)N2CCN(C)C(Cc3ccccc3)C2)cnn1-c1ccccn1
InChIInChI=1S/C21H25N5O2S/c1-17-20(15-23-26(17)21-10-6-7-11-22-21)29(27,28)25-13-12-24(2)19(16-25)14-18-8-4-3-5-9-18/h3-11,15,19H,12-14,16H2,1-2H3
InChIKeyZBRZVKBPSGMLBL-UHFFFAOYSA-N
XLogP2.12
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-methyl-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonylpiperazine?
The IUPAC name of 2-benzyl-1-methyl-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonylpiperazine (CID 167839989) is 2-benzyl-1-methyl-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonylpiperazine.
What is the SMILES notation for 2-benzyl-1-methyl-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonylpiperazine?
The canonical SMILES for 2-benzyl-1-methyl-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonylpiperazine is Cc1c(S(=O)(=O)N2CCN(C)C(Cc3ccccc3)C2)cnn1-c1ccccn1.
What is the InChIKey of 2-benzyl-1-methyl-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonylpiperazine?
The InChIKey is ZBRZVKBPSGMLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-17-20(15-23-26(17)21-10-6-7-11-22-21)29(27,28)25-13-12-24(2)19(16-25)14-18-8-4-3-5-9-18/h3-11,15,19H,12-14,16H2,1-2H3.
What are the key properties of 2-benzyl-1-methyl-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonylpiperazine?
2-benzyl-1-methyl-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonylpiperazine has a molecular weight of 411.53 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-methyl-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonylpiperazine is sourced from PubChem (CID 167839989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).